# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13674d5e-fceb-420a-888a-e837d9b2da45/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for La2GeI2 / R-3m (166) / materials id 637213](https://mdr.nims.go.jp/datasets/5d18d073-c951-49ff-8518-9b48aee3bca9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  27</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  54</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Ge I   1.0     4.4316876000000001   -0.0000000000000000   -0.0000000000000000    -2.2158438000000000    3.8379540400000001    0.0000000000000000     0.0000000000000000   -0.0000000000000000   32.4431764099999995 La Ge I   6   3   6Direct   0.3333333300000000  0.6666666700000000  0.0513292400000000   0.3333333300000000  0.6666666700000000  0.2820040900000000   0.0000000000000000  0.0000000000000000  0.3846625800000000   0.0000000000000000  0.0000000000000000  0.6153374200000000   0.6666666700000000  0.3333333300000000  0.7179959100000000   0.6666666700000000  0.3333333300000000  0.9486707599999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2196146500000000   0.6666666700000000  0.3333333300000000  0.1137186800000000   0.6666666700000000  0.3333333300000000  0.5529479800000000   0.3333333300000000  0.6666666700000000  0.4470520200000000   0.3333333300000000  0.6666666700000000  0.8862813200000000   0.0000000000000000  0.0000000000000000  0.7803853500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000